N-[1-(1-{[3-(difluoromethoxy)phenyl]methyl}-1,2,3,6-tetrahydropyridin-4-yl)ethyl]-N-methylacetamide

• ChemBase编号: 368307
• 分子式: C18H24F2N2O2
• 平均质量: 338.3921664
• 单一同位素质量: 338.18058446
• SMILES: N(C(C1=CCN(Cc2cc(OC(F)F)ccc2)CC1)C)(C(=O)C)C
• Canonical SMILES: FC(Oc1cccc(c1)CN1CCC(=CC1)C(N(C(=O)C)C)C)F
• InChI: InChI=1S/C18H24F2N2O2/c1-13(21(3)14(2)23)16-7-9-22(10-8-16)12-15-5-4-6-17(11-15)24-18(19)20/h4-7,11,13,18H,8-10,12H2,1-3H3
• InChIKey: GCEQHOHZZJIOOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[3-(difluoromethoxy)phenyl]methyl}-1,2,3,6-tetrahydropyridin-4-yl)ethyl]-N-methylacetamide
• IUPAC传统名: N-[1-(1-{[3-(difluoromethoxy)phenyl]methyl}-3,6-dihydro-2H-pyridin-4-yl)ethyl]-N-methylacetamide
• 别名: N-(1-{1-[3-(difluoromethoxy)benzyl]-1,2,3,6-tetrahydropyridin-4-yl}ethyl)-N-methylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.23994079
• LogD (pH = 7.4): 1.9953977
• Log P: 2.6428876
• 摩尔折射率: 90.6509 cm^3
• 极化性: 34.288815 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.42
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5